English

A Fortran 90 Hartree-Fock program for one-dimensional periodic $\pi$-conjugated systems using Pariser-Parr-Pople model

Computational Physics 2012-02-08 v1 Mesoscale and Nanoscale Physics Materials Science

Abstract

Pariser-Parr-Pople (P-P-P) model Hamiltonian is employed frequently to study the electronic structure and optical properties of π\pi-conjugated systems. In this paper we describe a Fortran 90 computer program which uses the P-P-P model Hamiltonian to solve the Hartree-Fock (HF) equation for infinitely long, one-dimensional, periodic, π\pi-electron systems. The code is capable of computing the band structure, as also the linear optical absorption spectrum, by using the tight-binding (TB) and the HF methods. Furthermore, using our program the user can solve the HF equation in the presence of a finite external electric field, thereby, allowing the simulation of gated systems. We apply our code to compute various properties of polymers such as transtrans-polyacetylene (tt-PA), poly-\emph{para}-phenylene (PPP), and armchair and zigzag graphene nanoribbons, in the infinite length limit.

Keywords

Cite

@article{arxiv.1108.5896,
  title  = {A Fortran 90 Hartree-Fock program for one-dimensional periodic $\pi$-conjugated systems using Pariser-Parr-Pople model},
  author = {Kondayya Gundra and Alok Shukla},
  journal= {arXiv preprint arXiv:1108.5896},
  year   = {2012}
}

Comments

33 pages, 11 figures (included), submitted for publication